CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16707 (13081)

Formula C₁₇H₁₀F₃N₃O₃S₂

MW 425.4

InChIKey ORQGHAJIWGGFJK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.7619

PSA 141.56

MR 99.3538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.1878

PM7_Total_Energy_ev -5417.42419

PM7_Electronic_Energy_ev -37231.5153

PM7_Dipole_Debye 6.22089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 371.63

PM7_COSMO_Volue_cubic_ang 427.07

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.6543329493087557

OPENEYE_Name 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid

SMILES c1cc2c(cc1C(F)(F)F)nc(s2)Cn3c(=O)c4cscc4c(n3)CC(=O)O

Canonical_SMILES OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1csc2

InChI 1/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)/f/h24H

InChI_3D 1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,16,15,4,5,8,6,7,12,9,10,11,14,13,17,24,25,26,18,19,20,22,23,21,27,28/E:(18,19,20)(24,25)/F:1,2,3,16,15,4,5,8,6,7,12,9,10,11,14,13,17,24,25,26,18,19,20,23,22,21,27,28/E:(18,19,20)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOFFFSSHHHHHHHHHH/rB:d1;;;;d4;d5s6;s1d3;s3;s2d9;;s6;s7;;s11;s12s14;s8;s9d11;d12;s13s15s19;d13;d14;s14;s17;s17;s17;s4s5;s10s11;s1;s2;s3;s4;s5;s15;s15;s16;s16;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;8.2785,.699,0;7.4678,2.1124,0;7.2927,.4925,0;6.7917,1.3661,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.7869,-.3701,0;5.7861,1.3748,0;7.781,-2.1056,0;4.2858,.5024,0;7.2839,-1.2378,0;-.8653,-.5013,0;2.6938,-.3125,0;5.7862,-.3701,0;5.2858,.5024,0;5.2885,2.2423,0;7.278,-2.9699,0;8.7809,-2.109,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;8.3866,1.7003,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;8.6491,.3634,0;7.3653,2.6018,0;4.2858,1.0024,0;4.2858,.0024,0;7.7178,-.9893,0;6.8501,-1.4864,0;9.0295,-2.5428,0;

Duplicates DB16707

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16707.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16707.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16707.sdf

Formula	C₁₇H₁₀F₃N₃O₃S₂
MW	425.4
InChIKey	ORQGHAJIWGGFJK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.7619
PSA	141.56
MR	99.3538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.1878
PM7_Total_Energy_ev	-5417.42419
PM7_Electronic_Energy_ev	-37231.5153
PM7_Dipole_Debye	6.22089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	371.63
PM7_COSMO_Volue_cubic_ang	427.07
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.6543329493087557
OPENEYE_Name	2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
SMILES	c1cc2c(cc1C(F)(F)F)nc(s2)Cn3c(=O)c4cscc4c(n3)CC(=O)O
Canonical_SMILES	OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1csc2
InChI	1/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)/f/h24H
InChI_3D	1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,16,15,4,5,8,6,7,12,9,10,11,14,13,17,24,25,26,18,19,20,22,23,21,27,28/E:(18,19,20)(24,25)/F:1,2,3,16,15,4,5,8,6,7,12,9,10,11,14,13,17,24,25,26,18,19,20,23,22,21,27,28/E:(18,19,20)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOFFFSSHHHHHHHHHH/rB:d1;;;;d4;d5s6;s1d3;s3;s2d9;;s6;s7;;s11;s12s14;s8;s9d11;d12;s13s15s19;d13;d14;s14;s17;s17;s17;s4s5;s10s11;s1;s2;s3;s4;s5;s15;s15;s16;s16;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;8.2785,.699,0;7.4678,2.1124,0;7.2927,.4925,0;6.7917,1.3661,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.7869,-.3701,0;5.7861,1.3748,0;7.781,-2.1056,0;4.2858,.5024,0;7.2839,-1.2378,0;-.8653,-.5013,0;2.6938,-.3125,0;5.7862,-.3701,0;5.2858,.5024,0;5.2885,2.2423,0;7.278,-2.9699,0;8.7809,-2.109,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;8.3866,1.7003,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;8.6491,.3634,0;7.3653,2.6018,0;4.2858,1.0024,0;4.2858,.0024,0;7.7178,-.9893,0;6.8501,-1.4864,0;9.0295,-2.5428,0;
Duplicates	DB16707
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16707.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16707.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16707.sdf